2-(2-chloroacetamido)-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 251773
• Molecular Formular: C14H13ClN2O3
• Molecular Mass: 292.71762
• Monoisotopic Mass: 292.06146997
• SMILES: c1(C(=O)NCc2occc2)c(NC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NCc1ccco1
• InChI: InChI=1S/C14H13ClN2O3/c15-8-13(18)17-12-6-2-1-5-11(12)14(19)16-9-10-4-3-7-20-10/h1-7H,8-9H2,(H,16,19)(H,17,18)
• InChIKey: XKCUEYYBBXOLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-(furan-2-ylmethyl)benzamide
• Synonyms: 2-[(chloroacetyl)amino]-N-(2-furylmethyl)benzamide

Database IDs

• MDL Number: MFCD08245276
• PubChem SID: 164307683
• PubChem CID: 9361761

CALCULATED PROPERTIES

• Acid pKa: 12.129101
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.257336
• LogD (pH = 7.4): 2.2573285
• Log P: 2.2573361
• Molar Refractivity: 76.6528 cm^3
• Polarizability: 28.237381 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.231

Product Information

• Purity: 95%